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Sugi Predict / Compounds / SCHEMBL8830696

SCHEMBL8830696

SCHEMBL8830696

C[C@H]1OC(O)C[C@H](O)[C@@H]1O.C[C@H]1OC(O)C[C@H](O)[C@@H]1O.C[C@H]1OC(O)C[C@H](O)[C@@H]1O.C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@H]12

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TP53 P04637 8/20 0.56
▸ ATP1A1 P05023 8/20 0.56
▸ ATP1B1 P05026 8/20 0.56
▸ ATP1A3 P13637 8/20 0.56
▸ ATP1B2 P14415 8/20 0.56
▸ ATP1A2 P50993 8/20 0.56
▸ ATP1B3 P54709 8/20 0.56
▸ FXYD2 P54710 8/20 0.56
▸ ATP1A4 Q13733 8/20 0.56
▸ RAB9A P51151 5/20 0.56
▸ LMNA P02545 5/20 0.56
▸ SMN1; SMN2 Q16637 5/20 0.56
▸ PAX8 Q06710 4/20 0.56
▸ NPC1 O15118 4/20 0.56
▸ HIF1A Q16665 3/20 0.56
▸ TSHR P16473 2/20 0.56
▸ CYP3A4 P08684 1/20 0.56
▸ ATP12A P54707 1/20 0.56
▸ CYP2C19 P33261 2/20 0.54
▸ SLCO4C1 Q6ZQN7 2/20 0.54

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL8830484 1.00 TP53 (0.56) TP53ATP1A1ATP1B1ATP1A3ATP1B2
Ethyl Acetate SCHEMBL2958120 0.92 ATP1A1 (0.51) TP53ATP1A1ATP1B1ATP1A3ATP1B2
Ethyl Acetate SCHEMBL2960997 0.91 ATP1A1 (0.50) TP53ATP1A1ATP1B1ATP1A3ATP1B2
SCHEMBL11211273 0.91 ATP1A1 (0.53) TP53ATP1A1ATP1B1ATP1A3ATP1B2
SCHEMBL11207874 0.89 ATP1A1 (0.52) TP53ATP1A1ATP1B1ATP1A3ATP1B2
SCHEMBL7279420 0.89 TP53 (0.68) TP53ATP1A1ATP1B1ATP1A3ATP1B2
SCHEMBL8999665 0.89 TP53 (0.68) TP53ATP1A1ATP1B1ATP1A3ATP1B2
SCHEMBL21578272 0.89 TP53 (0.68) TP53ATP1A1ATP1B1ATP1A3ATP1B2
SCHEMBL11654361 0.89 TP53 (0.68) TP53ATP1A1ATP1B1ATP1A3ATP1B2
SCHEMBL11806297 0.89 TP53 (0.68) TP53ATP1A1ATP1B1ATP1A3ATP1B2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5656434-A REACTING TEST SAMPLE WITH MONOCLONAL ANTIBODY PRODUCED USING AN OUABAIN-PROTEIN COMPLEX AS IMMUNOGEN WHICH SPECIFICALLY BINDS TO THE SPECIFIC STEROIDS, DETECTING THE FORMED COMPLEX,CORRELATING COMPLEX WITH ACTIVE SUBSTANCE IN TEST SUNTORY LIMITED (JP) 1997-08-12 — — US disclosed